Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:49:41 UTC

Update Date

2021-09-26 23:06:34 UTC

HMDB ID

HMDB0253391

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide

Description

89703-09-3, also known as NMPPC, belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 89703-09-3. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-methyl-2-pyridyl)-3-phenylsuccinimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253391
     RDKit          3D
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.4752    1.1264   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.0846   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.7236   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    1.7000    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.0186    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4232    1.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.4175    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.2383    0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0465    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.1584    2.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.1886    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.6876    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.1333   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -1.9657   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -1.4364   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -0.0816   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.7519   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.2182   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -1.2664    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.7469   -1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    0.4432   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.9623   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    2.1589   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    2.2507   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    2.2009    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063    1.0146    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.9224    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.0706    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -2.7880    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -3.0387   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -2.1096   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    0.2749   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    1.8167   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.8831    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  7  2  1  0
 19  8  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv1652309112113492D          

 20 22  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253391

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N=CC=C1)N1C(=O)CC(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c1-11-6-5-9-17-15(11)18-14(19)10-13(16(18)20)12-7-3-2-4-8-12/h2-9,13H,10H2,1H3

> <INCHI_KEY>
DYDZWJOECBIVHD-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2

> <MOLECULAR_WEIGHT>
266.3

> <EXACT_MASS>
266.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.939074451264652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methylpyridin-2-yl)-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.455159696666667

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.894845397925113

> <JCHEM_PKA_STRONGEST_BASIC>
2.0083674410838293

> <JCHEM_POLAR_SURFACE_AREA>
50.27

> <JCHEM_REFRACTIVITY>
74.82300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methylpyridin-2-yl)-3-phenylpyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253391
     RDKit          3D
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.4752    1.1264   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.0846   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.7236   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    1.7000    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.0186    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4232    1.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.4175    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.2383    0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0465    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.1584    2.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.1886    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.6876    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.1333   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -1.9657   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -1.4364   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -0.0816   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.7519   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.2182   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -1.2664    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.7469   -1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    0.4432   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.9623   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    2.1589   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    2.2507   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    2.2009    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063    1.0146    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.9224    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.0706    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -2.7880    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -3.0387   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -2.1096   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    0.2749   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    1.8167   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.8831    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  7  2  1  0
 19  8  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0253391
HETATM    1  C1  UNL     1      -1.475   1.126  -1.630  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.479   1.085  -0.543  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.710   1.724  -0.713  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.664   1.700   0.285  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.336   1.019   1.443  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.161   0.423   1.574  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.196   0.417   0.629  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.937  -0.238   0.808  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.002   0.046   1.865  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.094   1.158   2.473  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.780  -1.189   2.059  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.948  -1.688   0.642  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.116  -1.133  -0.031  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.115  -1.966  -0.488  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.234  -1.436  -1.132  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.365  -0.082  -1.325  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.375   0.752  -0.873  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.280   0.218  -0.241  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.337  -1.266   0.038  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.830  -1.747  -1.005  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.769   0.443  -2.453  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.448   0.962  -1.268  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.529   2.159  -2.086  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.941   2.251  -1.631  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.608   2.201   0.132  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.106   1.015   2.217  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.094  -1.922   2.564  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.715  -1.071   2.600  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.043  -2.788   0.709  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.086  -3.039  -0.375  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.995  -2.110  -1.477  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.256   0.275  -1.832  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.508   1.817  -1.040  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.520   0.883   0.104  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    7
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    7
CONECT    7    8
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   27   28
CONECT   12   13   19   29
CONECT   13   14   14   18
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   34
CONECT   19   20   20
END

HMDB0253391
     RDKit          3D
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.4752    1.1264   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.0846   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.7236   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    1.7000    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.0186    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4232    1.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.4175    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.2383    0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0465    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.1584    2.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.1886    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.6876    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.1333   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -1.9657   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -1.4364   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -0.0816   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.7519   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.2182   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -1.2664    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.7469   -1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    0.4432   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.9623   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    2.1589   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    2.2507   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    2.2009    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063    1.0146    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.9224    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.0706    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -2.7880    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -3.0387   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -2.1096   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    0.2749   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    1.8167   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.8831    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  7  2  1  0
 19  8  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide	MeSH
NMPPC	MeSH

Chemical Formula

C₁₆H₁₄N₂O₂

Average Molecular Weight

266.3

Monoisotopic Molecular Weight

266.105527699

IUPAC Name

1-(3-methylpyridin-2-yl)-3-phenylpyrrolidine-2,5-dione

Traditional Name

1-(3-methylpyridin-2-yl)-3-phenylpyrrolidine-2,5-dione

CAS Registry Number

Not Available

SMILES

CC1=C(N=CC=C1)N1C(=O)CC(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H14N2O2/c1-11-6-5-9-17-15(11)18-14(19)10-13(16(18)20)12-7-3-2-4-8-12/h2-9,13H,10H2,1H3

InChI Key

DYDZWJOECBIVHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Methylpyridine
Imidolactam
Benzenoid
2-pyrrolidone
Pyrrolidone
Pyridine
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Dicarboximide
Carboxylic acid imide
Lactam
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.36	ALOGPS
logP	2.46	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	15.89	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.82 m³·mol⁻¹	ChemAxon
Polarizability	27.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.219	30932474
DeepCCS	[M-H]-	163.861	30932474
DeepCCS	[M-2H]-	196.833	30932474
DeepCCS	[M+Na]+	172.312	30932474
AllCCS	[M+H]+	162.0	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	165.5	32859911
AllCCS	[M+Na]+	166.5	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	165.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide	CC1=C(N=CC=C1)N1C(=O)CC(C1=O)C1=CC=CC=C1	3273.7	Standard polar	33892256
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide	CC1=C(N=CC=C1)N1C(=O)CC(C1=O)C1=CC=CC=C1	2371.5	Standard non polar	33892256
N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide	CC1=C(N=CC=C1)N1C(=O)CC(C1=O)C1=CC=CC=C1	2277.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxu-4950000000-6d53062115192e099aa8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide 10V, Positive-QTOF	splash10-014r-0190000000-b77a3702b537a9312e2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide 20V, Positive-QTOF	splash10-066r-0960000000-4868f6e521c732e0b1ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide 40V, Positive-QTOF	splash10-067i-3910000000-25c2eacb93d97e4ed7d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide 10V, Negative-QTOF	splash10-014i-0090000000-be3ba8a056065f121103	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide 20V, Negative-QTOF	splash10-014i-0290000000-2172008aade6c5a4942e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide 40V, Negative-QTOF	splash10-0019-3910000000-b0fa56d33eecf3a42884	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

128854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146070

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide (HMDB0253391)

MOL for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

3D MOL for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

3D SDF for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

3D-SDF for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

PDB for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

3D PDB for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

SMILES for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

INCHI for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

Structure for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

3D Structure for HMDB0253391 (N-(3-Methyl-2-pyridyl)-3-phenylsuccinimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra